4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O4 — CID 71226152

About 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71226152) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71226152
• Molecular Formula: C29H28F3N7O4
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.22
• IUPAC Name: 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cc1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)nc([C@H]3CN(C(=O)C4(C)COC4)CCO3)n12
• InChI: InChI=1S/C29H28F3N7O4/c1-16-12-35-24(33)23-22(37-25(39(16)23)20-13-38(9-10-43-20)27(41)28(2)14-42-15-28)17-3-5-18(6-4-17)26(40)36-21-11-19(7-8-34-21)29(30,31)32/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H2,33,35)(H,34,36,40)/t20-/m1/s1
• InChIKey: YYZDFEAIVGKYCB-HXUWFJFHSA-N
• XLogP: 3.89
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71226152) is 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)nc([C@H]3CN(C(=O)C4(C)COC4)CCO3)n12.

What is the InChIKey of 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is YYZDFEAIVGKYCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-16-12-35-24(33)23-22(37-25(39(16)23)20-13-38(9-10-43-20)27(41)28(2)14-42-15-28)17-3-5-18(6-4-17)26(40)36-21-11-19(7-8-34-21)29(30,31)32/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H2,33,35)(H,34,36,40)/t20-/m1/s1.

What are the key properties of 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 595.58 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-5-methyl-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71226152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).